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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1cc2Oc3c(ccc(O)c3)C3(OC(=O)c4c 3cccc4)c2cc1 |
| InChI: | InChI=1/C26H20O11/c27-11-5-7-15-17(9-11)35-18-10-12(34-25-21(30)19(28)20(29)22(36-25)23(31)32)6-8-16(18)26(15)14-4-2-1-3-13(14)24(33)37-26/h1-10,19-22,25,27-30H,(H,31,32)/p-1/t19-,20+,21-,22-,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=141.974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 507.427 g/mol | logS: -5.48307 | SlogP: 0.208 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0897994 | Sterimol/B1: 2.36207 | Sterimol/B2: 3.29497 | Sterimol/B3: 6.86119 | |||
| Sterimol/B4: 9.68661 | Sterimol/L: 17.2469 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 714.938 | Positive charged surface: 365.096 | Negative charged surface: 349.841 | Volume: 422.25 | |||
| Hydrophobic surface: 422.612 | Hydrophilic surface: 292.326 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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